[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione

C18H22Cl2N2O2S — CID 54137183

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
SMILESCCCCCCOC(=S)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O2S/c1-2-3-4-5-10-23-18(25)24-17(12-22-9-8-21-13-22)15-7-6-14(19)11-16(15)20/h6-9,11,13,17H,2-5,10,12H2,1H3
InChIKeyNYOBSXUIISWJJL-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.83
Rot. Bonds9

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione (PubChem CID 54137183) has the molecular formula C18H22Cl2N2O2S and a molecular weight of 401.36 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
PubChem CID54137183
Molecular FormulaC18H22Cl2N2O2S
Molecular Weight401.36 g/mol
Exact Mass400.08
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
SMILESCCCCCCOC(=S)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O2S/c1-2-3-4-5-10-23-18(25)24-17(12-22-9-8-21-13-22)15-7-6-14(19)11-16(15)20/h6-9,11,13,17H,2-5,10,12H2,1H3
InChIKeyNYOBSXUIISWJJL-UHFFFAOYSA-N
XLogP5.83
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740
1-[2-[3-(4-chlorophenoxy)propoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 3054320
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
1-[2-(2,4-dichlorophenyl)-2-pent-4-enoxyethyl]imidazole
CID 3009148
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione (CID 54137183) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione is CCCCCCOC(=S)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione?
The InChIKey is NYOBSXUIISWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2S/c1-2-3-4-5-10-23-18(25)24-17(12-22-9-8-21-13-22)15-7-6-14(19)11-16(15)20/h6-9,11,13,17H,2-5,10,12H2,1H3.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione has a molecular weight of 401.36 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione is sourced from PubChem (CID 54137183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).